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Theoretical and Computational Chemistry

Working Paper

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai

Version 1 posted 25 March 2022

457

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Materials Science

Working Paper

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Massimiliano Lupo Pasini, GS Jung, Stephan Irle

Version 2 posted 25 October 2022

302

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Theoretical and Computational Chemistry

Working Paper

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Evgenii Ziaikin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 06 December 2021

499

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Energy

Working Paper

Deep Learning for the Automation of Particle Analysis in Catalyst Layers for Polymer Electrolyte Fuel Cells

André Colliard-Granero, Mariah Batool, Jasna Jankovic, Jenia Jitsev, Michael H. Eikerling, Kourosh Malek, Mohammad Javad Eslamibidgoli

Version 1 posted 30 September 2021

484

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Energy

Working Paper

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

Laura Hannemose Rieger, Eibar Flores, Kristian Frellesen Nielsen, Poul Norby, Elixabete Ayerbe, Ole Winther, Tejs Vegge, Arghya Bhowmik

Version 1 posted 29 June 2022

424

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Theoretical and Computational Chemistry

Working Paper

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 18 April 2023

265

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Theoretical and Computational Chemistry

Working Paper

PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices

Joyce Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Nicole Kleinstreuer, Kevin Causey, Alexander Tropsha, Diego Rua, Eugene Muratov

Version 1 posted 03 January 2022

310

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Energy

Working Paper

Combining multi-modal non-destructive techniques to investigate ageing and orientation effects in automotive Li-ion pouch cells

Arthur Fordham, Zoran Milojevic, Emily Giles, Wenjia Du, Rhodri E. Owen, Stefan Michalik, Philip Chater, Prodip Das, Pierrot S. Attidekou, Simon M. Lambert, Phoebe K. Allan, Peter R. Slater, Paul A. Anderson, Rhodri Jervis, Paul R. Shearing, Dan J. L. Brett

Version 1 posted 10 May 2023

388

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Theoretical and Computational Chemistry

Working Paper

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Version 3 posted 02 December 2022

708

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Biological and Medicinal Chemistry

Working Paper

Domain adaptable language modeling of chemical compounds identifies potent pathoblockers for Pseudomonas aeruginosa.

Georgios Kallergis, Ehsannedin Asgari, Behrooz Azarkhalili, Martin Empting, Anna Hirsch, Alice McHardy

Version 1 posted 18 December 2023

211

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18 results in COVID-19SARS-COV2, 3CL Protease, Structure-based optimization policy, Deep learning, Artificial intelligence, Reinforcement learning. in Keywords: COVID-19SARS-COV2, 3CL Protease, Structure-based optimization policy, Deep learning, Artificial intelligence, Reinforcement learning.

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Deep Learning for the Automation of Particle Analysis in Catalyst Layers for Polymer Electrolyte Fuel Cells

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices

Combining multi-modal non-destructive techniques to investigate ageing and orientation effects in automotive Li-ion pouch cells

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Domain adaptable language modeling of chemical compounds identifies potent pathoblockers for Pseudomonas aeruginosa.

18 results in Keywords: COVID-19SARS-COV2, 3CL Protease, Structure-based optimization policy, Deep learning, Artificial intelligence, Reinforcement learning.